(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide

C13H18F3N3O2 — CID 128987788

IUPAC(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)[C@H]1CCCO[C@H]1C
InChIInChI=1S/C13H18F3N3O2/c1-7-10(13(14,15)16)18-19(3)11(7)17-12(20)9-5-4-6-21-8(9)2/h8-9H,4-6H2,1-3H3,(H,17,20)/t8-,9-/m0/s1
InChIKeyRNIFYWYKKQESCR-IUCAKERBSA-N
MW305.30 g/mol
LogP2.50
Rot. Bonds2

About (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide

(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide (PubChem CID 128987788) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide
PubChem CID128987788
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)[C@H]1CCCO[C@H]1C
InChIInChI=1S/C13H18F3N3O2/c1-7-10(13(14,15)16)18-19(3)11(7)17-12(20)9-5-4-6-21-8(9)2/h8-9H,4-6H2,1-3H3,(H,17,20)/t8-,9-/m0/s1
InChIKeyRNIFYWYKKQESCR-IUCAKERBSA-N
XLogP2.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide (CID 128987788) is (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide is Cc1c(C(F)(F)F)nn(C)c1NC(=O)[C@H]1CCCO[C@H]1C.
What is the InChIKey of (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide?
The InChIKey is RNIFYWYKKQESCR-IUCAKERBSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-7-10(13(14,15)16)18-19(3)11(7)17-12(20)9-5-4-6-21-8(9)2/h8-9H,4-6H2,1-3H3,(H,17,20)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide?
(2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyloxane-3-carboxamide is sourced from PubChem (CID 128987788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).